UiO-66(Zr) for herbicides Adsorption: Integrating experimental nanoarchitectonics and computational approaches
Mohd Kama N. Hamidon N.F. Mukhair H. Mohd Zaid H.F. Ho Y.C. Kalmakhanova M.S. Amri A. Isiyaka H.A. Jumbri K.
November 2025Academic Press Inc.
Journal of Solid State Chemistry
2025#351
This study investigates the potential of pristine UiO-66(Zr) as an adsorbent for the removal of the herbicides 2-methyl-4-chlorophenoxyacetic acid (MCPA) and 3,6-dichloro-2-methoxy benzoic acid (Dicamba) from aqueous solutions. The structural, thermal stability, and porosity characteristics of UiO-66(Zr) were confirmed through XRD, TGA, FTIR, and BET analyses. Optimal adsorption conditions for both herbicides were determined using Response Surface Methodology (RSM), with the highest efficiency achieved at 35 °C, 25 min contact time, 10 mg of UiO-66(Zr), and an initial herbicide concentration of 30 mg/L. The Artificial Neural Network (ANN) model with a 4-6-2 topology validated the experimental results, demonstrating the adsorbents effective removal performance. The adsorption process followed a pseudo-second-order kinetics model, with rate constants of 8.3 × 10−4 and 7.0 × 10−4 g/mg/min for MCPA and Dicamba, respectively. MCPA exhibited a slightly higher adsorption capacity (119.22 mg/g) compared to Dicamba (113.85 mg/g), and the Freundlich isotherm model best described the adsorption process, with high correlation coefficients (0.996 for MCPA and 0.987 for Dicamba), indicating multilayer adsorption on a heterogeneous surface. Thermodynamic studies confirmed the adsorption as spontaneous and exothermic. While molecular docking simulations further supported the experimental findings, revealing a slightly stronger binding affinity of UiO-66(Zr) for MCPA (−5.00 kcal/mol) compared to Dicamba (−4.88 kcal/mol), confirming π–π stacking interactions as a key factor in the adsorption mechanism. These findings highlight UiO-66(Zr) as a promising adsorbent for the removal of herbicides from aqueous solutions. It also shows potential applications for integration into fixed-bed adsorption columns, membrane composites, or hybrid filtration systems for real-world wastewater treatment processes.
Adsorption , Dicamba , Kinetics , MCPA , Optimization , UiO-66(Zr)
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Department of Applied Science, Center of Research in Ionic Liquids (CORIL), Institute of Sustainable Energy and Resources (ISER), Universiti Teknologi PETRONAS, Seri Iskandar, Perak, 32610, Malaysia
Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar, Perak, 32610, Malaysia
Department of Civil and Environmental Engineering, Centre for Urban Resource Sustainability, Institute of Smart and Sustainable Living, Universiti Teknologi PETRONAS, Seri Iskandar, Perak, 32610, Malaysia
Department of Chemistry and Chemical Technology, M.Kh. Dulaty Taraz University, Taraz, 080012, Kazakhstan
Department of Chemical Engineering, University of Riau, Panam, Pekanbaru, 28293, Indonesia
Faculty of Earth & Environmental Sciences, Kano University of Science & Technology, Wudil, 3244, Nigeria
Department of Applied Science
Department of Chemical Engineering
Department of Civil and Environmental Engineering
Department of Chemistry and Chemical Technology
Department of Chemical Engineering
Faculty of Earth & Environmental Sciences
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